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131933-70-5 | 5'-Thymidylic acid, 3'-azido-3'-deoxy-, mono[2-ethoxy-3-(hexadecyloxy)propyl] ester, monosodium salt (9CI)
CAS No: 131933-70-5 Catalog No: AG000ZY8 MDL No:
Product Description
Catalog Number:
AG000ZY8
Chemical Name:
5'-Thymidylic acid, 3'-azido-3'-deoxy-, mono[2-ethoxy-3-(hexadecyloxy)propyl] ester, monosodium salt (9CI)
CAS Number:
131933-70-5
Molecular Formula:
C31H55N5O7P
Molecular Weight:
640.7715
IUPAC Name:
sodium;[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-ethoxy-3-hexadecoxypropyl) phosphate
InChI:
InChI=1S/C31H56N5O9P.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-41-22-26(42-5-2)23-43-46(39,40)44-24-28-27(34-35-32)20-29(45-28)36-21-25(3)30(37)33-31(36)38;/h21,26-29H,4-20,22-24H2,1-3H3,(H,39,40)(H,33,37,38);/q;+1/p-1/t26?,27-,28+,29+;/m0./s1
InChI Key:
CCQYHAZIJATIJK-JKGAGTFZSA-M
SMILES:
CCCCCCCCCCCCCCCCOCC(CP(=C([C@H]1O[C@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O)O)=O)OCC
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
695.364g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
695.771g/mol
Monoisotopic Mass:
695.364g/mol
Rotatable Bond Count:
27
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Synthesis and evaluation of novel ether lipid nucleoside conjugates for anti-HIV-1 activity. | Journal of medicinal chemistry 19910401 |
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